Field-Theoretic Polymer Simulations: Free Energy and Multi-Scale Methods

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TECHNICAL SUMMARYThe Division of Materials Research and the Division of Mathematical Sciences contribute funding to this award. It supports theoretical and computational research and education that will develop the "field-theoretic simulation" method, enabling direct numerical investigations of field theory models of polymers, complex fluids, and soft materials without resorting to the mean-field approximation. The PI aims to make fundamental, transformative breakthroughs in understanding and methodology that will enable field-theoretic simulation studies of entirely new classes of polymers and soft materials. Specific components of the project include: + Chebyshev spectral methods. This research thrust will explore the use of Chebyshev spectral collocation methods in solving polymer self-consistent field theory equations for thin polymer films. The high accuracy provided by Chebyshev methods could facilitate simulations of multi-layer block copolymer films that are currently inaccessible, but highly relevant to the rapidly developing field of block copolymer lithography. + Grafted polymer layers. This thrust aims to develop novel approaches and numerical methods for conducting high resolution field-theoretic and self-consistent field theory simulations of grafted polymer layers. An expected outcome of this work is computational tools that will revolutionize ligand design in polymer-grafted nanoparticles, prediction of the structure and assembly of polymer functionalized nanoparticles and colloids, and guide "grafted from" nano-patterning schemes for microelectronics fabrication. + Free energy estimation. This research thrust will develop theoretical and computational strategies for computing absolute and relative free energies in field-based simulations. Such methods will enable the determination of phase diagrams, energy landscapes, and kinetic pathways for broad classes of soft material systems that defy conventional approaches. + Systematic coarse-graining method. The PI aims to develop methods for systematic coarse-graining of polymer field theories in conjunction with FTS simulations. This will facilitate the isolation of lattice cutoff effects and enable simulations of diverse families of equilibrium polymeric fluids on unprecedented length scales. This award supports graduate and post-doctoral training in theoretical and computational polymer science. A particular focus will be to expose students and post-docs with classical physics training to broader soft materials/polymer science disciplines through a close coupling with experimental groups at UCSB in chemical engineering, materials, and chemistry. The fundamental understanding gained under this project will be further leveraged through the Complex Fluids Design Consortium (CFDC) at UCSB, an industry-national lab-academic partnership that is addressing the computational design of commercial polymer and complex fluid formulations.NONTECHNICAL SUMMARYThe Division of Materials Research and the Division of Mathematical Sciences contribute funding to this award. It supports theoretical and computational research and education that will extend develop new theoretical and advanced computer simulation methods to study systems composed of polymers which are long chain-like molecules. Some examples include DNA and the fundamental building blocks of plastics. The PI?s research includes the application of these computer simulation methods to the design of new materials based on polymers, for example plastics and materials composed of small organic or inorganic particles in a matrix composed of polymers. This award supports graduate and post-doctoral training in theoretical and computational polymer science. A particular focus will be to expose students and post-docs with classical physics training to broader soft materials/polymer science disciplines through a close coupling with experimental groups at UCSB in chemical engineering, materials, and chemistry. The fundamental understanding gained under this project will be further leveraged through the Complex Fluids Design Consortium (CFDC) at UCSB, an industry-national lab-academic partnership that is addressing the computational design of commercial polymer and complex fluid formulations.